BDBM50519045 CHEMBL4436725

SMILES: CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc2[nH]ccc12

InChI Key: InChIKey=IZDAFHXFYWJQKU-LJQANCHMSA-N

Data: 3 KI

PDB links: 4 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50519045   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519045 (CHEMBL4436725) Show SMILES CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc2[nH]ccc12 |r,wU:10.10,(36.48,-12.68,;35.71,-11.35,;34.17,-11.35,;33.27,-12.59,;31.8,-12.12,;30.47,-12.9,;29.13,-12.13,;29.13,-10.58,;30.47,-9.81,;30.47,-8.27,;29.13,-7.5,;29.13,-5.96,;27.79,-5.2,;27.8,-3.66,;26.47,-2.89,;25.13,-3.66,;25.14,-5.21,;26.47,-5.97,;27.8,-8.28,;26.46,-7.51,;27.8,-9.82,;31.8,-10.58,;33.27,-10.1,;33.74,-8.63,;32.71,-7.5,;33.18,-6.04,;34.69,-5.71,;35.72,-6.85,;37.26,-6.84,;37.75,-8.31,;36.5,-9.22,;35.25,-8.32,)| Show InChI InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM50519045 (CHEMBL4436725) Show SMILES CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc2[nH]ccc12 |r,wU:10.10,(36.48,-12.68,;35.71,-11.35,;34.17,-11.35,;33.27,-12.59,;31.8,-12.12,;30.47,-12.9,;29.13,-12.13,;29.13,-10.58,;30.47,-9.81,;30.47,-8.27,;29.13,-7.5,;29.13,-5.96,;27.79,-5.2,;27.8,-3.66,;26.47,-2.89,;25.13,-3.66,;25.14,-5.21,;26.47,-5.97,;27.8,-8.28,;26.46,-7.51,;27.8,-9.82,;31.8,-10.58,;33.27,-10.1,;33.74,-8.63,;32.71,-7.5,;33.18,-6.04,;34.69,-5.71,;35.72,-6.85,;37.26,-6.84,;37.75,-8.31,;36.5,-9.22,;35.25,-8.32,)| Show InChI InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS c...				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bcl-xL/Bcl-2-binding component 3 (Homo sapiens (Human))	BDBM50519045 (CHEMBL4436725) Show SMILES CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1-c1cccc2[nH]ccc12 |r,wU:10.10,(36.48,-12.68,;35.71,-11.35,;34.17,-11.35,;33.27,-12.59,;31.8,-12.12,;30.47,-12.9,;29.13,-12.13,;29.13,-10.58,;30.47,-9.81,;30.47,-8.27,;29.13,-7.5,;29.13,-5.96,;27.79,-5.2,;27.8,-3.66,;26.47,-2.89,;25.13,-3.66,;25.14,-5.21,;26.47,-5.97,;27.8,-8.28,;26.46,-7.51,;27.8,-9.82,;31.8,-10.58,;33.27,-10.1,;33.74,-8.63,;32.71,-7.5,;33.18,-6.04,;34.69,-5.71,;35.72,-6.85,;37.26,-6.84,;37.75,-8.31,;36.5,-9.22,;35.25,-8.32,)| Show InChI InChI=1S/C25H22N4O2S/c1-2-20-21(17-9-6-10-18-16(17)11-12-26-18)22-23(27-14-28-24(22)32-20)29-19(25(30)31)13-15-7-4-3-5-8-15/h3-12,14,19,26H,2,13H2,1H3,(H,30,31)(H,27,28,29)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	1.35E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Servier Research Institute of Medicinal Chemistry Curated by ChEMBL					Assay Description Inhibition of Bcl-XL (unknown origin) by fluorescence polarization assay				J Med Chem 62: 6913-6924 (2019) Article DOI: 10.1021/acs.jmedchem.9b00134
					More data for this Ligand-Target Pair